ethyl 2-[2-[[7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]methyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate

C40H51N3O8 — CID 139576505

About ethyl 2-[2-[[7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]methyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate

ethyl 2-[2-[[7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]methyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate (PubChem CID 139576505) has the molecular formula C40H51N3O8 and a molecular weight of 701.86 g/mol. Its IUPAC name is ethyl 2-[2-[[7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]methyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[[7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]methyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
• PubChem CID: 139576505
• Molecular Formula: C40H51N3O8
• Molecular Weight: 701.86 g/mol
• Exact Mass: 701.37
• IUPAC Name: ethyl 2-[2-[[7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]methyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
• SMILES: CCOC(=O)Cc1ccccc1OCc1cc(-c2cccc(CNC(=O)OC(C)(C)C)c2)c2oc(CNCCCNC(=O)OC(C)(C)C)cc2c1
• InChI: InChI=1S/C40H51N3O8/c1-8-47-35(44)23-30-14-9-10-16-34(30)48-26-28-20-31-22-32(25-41-17-12-18-42-37(45)50-39(2,3)4)49-36(31)33(21-28)29-15-11-13-27(19-29)24-43-38(46)51-40(5,6)7/h9-11,13-16,19-22,41H,8,12,17-18,23-26H2,1-7H3,(H,42,45)(H,43,46)
• InChIKey: SYTJOEPMPQDBRT-UHFFFAOYSA-N
• XLogP: 7.81
• TPSA: 137.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.86
LogP ≤ 5	7.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]methyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate?

The IUPAC name of ethyl 2-[2-[[7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]methyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate (CID 139576505) is ethyl 2-[2-[[7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]methyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate.

What is the SMILES notation for ethyl 2-[2-[[7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]methyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate?

The canonical SMILES for ethyl 2-[2-[[7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]methyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate is CCOC(=O)Cc1ccccc1OCc1cc(-c2cccc(CNC(=O)OC(C)(C)C)c2)c2oc(CNCCCNC(=O)OC(C)(C)C)cc2c1.

What is the InChIKey of ethyl 2-[2-[[7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]methyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate?

The InChIKey is SYTJOEPMPQDBRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H51N3O8/c1-8-47-35(44)23-30-14-9-10-16-34(30)48-26-28-20-31-22-32(25-41-17-12-18-42-37(45)50-39(2,3)4)49-36(31)33(21-28)29-15-11-13-27(19-29)24-43-38(46)51-40(5,6)7/h9-11,13-16,19-22,41H,8,12,17-18,23-26H2,1-7H3,(H,42,45)(H,43,46).

What are the key properties of ethyl 2-[2-[[7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]methyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate?

ethyl 2-[2-[[7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]methyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate has a molecular weight of 701.86 g/mol, XLogP of 7.81, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[[7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]methyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate is sourced from PubChem (CID 139576505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).